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qs_ks_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief routines that build the Kohn-Sham matrix (i.e calculate the coulomb
10!> and xc parts
11!> \par History
12!> 05.2002 moved from qs_scf (see there the history) [fawzi]
13!> JGH [30.08.02] multi-grid arrays independent from density and potential
14!> 10.2002 introduced pools, uses updated rho as input,
15!> removed most temporary variables, renamed may vars,
16!> began conversion to LSD [fawzi]
17!> 10.2004 moved calculate_w_matrix here [Joost VandeVondele]
18!> introduced energy derivative wrt MOs [Joost VandeVondele]
19!> \author Fawzi Mohamed
20! **************************************************************************************************
21
22MODULE qs_ks_utils
23 USE admm_types, ONLY: admm_type,&
24 get_admm_env
25 USE atomic_kind_types, ONLY: atomic_kind_type
26 USE cell_types, ONLY: cell_type
27 USE cp_control_types, ONLY: dft_control_type
28 USE cp_dbcsr_api, ONLY: &
29 dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_info, dbcsr_init_p, &
30 dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_set, dbcsr_type
31 USE cp_dbcsr_contrib, ONLY: dbcsr_dot,&
32 dbcsr_scale_by_vector
33 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
34 copy_fm_to_dbcsr,&
35 cp_dbcsr_plus_fm_fm_t,&
36 cp_dbcsr_sm_fm_multiply,&
37 dbcsr_allocate_matrix_set,&
38 dbcsr_deallocate_matrix_set
39 USE cp_ddapc, ONLY: cp_ddapc_apply_cd
40 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
41 cp_fm_struct_release,&
42 cp_fm_struct_type
43 USE cp_fm_types, ONLY: cp_fm_create,&
44 cp_fm_get_info,&
45 cp_fm_release,&
46 cp_fm_set_all,&
47 cp_fm_to_fm,&
48 cp_fm_type
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_type,&
51 cp_to_string
52 USE cp_output_handling, ONLY: cp_p_file,&
53 cp_print_key_finished_output,&
54 cp_print_key_should_output,&
55 cp_print_key_unit_nr
56 USE hfx_admm_utils, ONLY: tddft_hfx_matrix
57 USE hfx_derivatives, ONLY: derivatives_four_center
58 USE hfx_types, ONLY: hfx_type
59 USE input_constants, ONLY: &
60 cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
61 cdft_magnetization_constraint, do_admm_aux_exch_func_none, do_ppl_grid, sic_ad, sic_eo, &
62 sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none
63 USE input_section_types, ONLY: section_vals_get_subs_vals,&
64 section_vals_type,&
65 section_vals_val_get
66 USE kahan_sum, ONLY: accurate_dot_product,&
67 accurate_sum
68 USE kinds, ONLY: default_string_length,&
69 dp
70 USE kpoint_types, ONLY: get_kpoint_info,&
71 kpoint_type
72 USE lri_environment_methods, ONLY: v_int_ppl_update
73 USE lri_environment_types, ONLY: lri_density_type,&
74 lri_environment_type,&
75 lri_kind_type
76 USE lri_forces, ONLY: calculate_lri_forces,&
77 calculate_ri_forces
78 USE lri_ks_methods, ONLY: calculate_lri_ks_matrix,&
79 calculate_ri_ks_matrix
80 USE message_passing, ONLY: mp_para_env_type
81 USE ps_implicit_types, ONLY: mixed_bc,&
82 mixed_periodic_bc,&
83 neumann_bc,&
84 periodic_bc
85 USE pw_env_types, ONLY: pw_env_get,&
86 pw_env_type
87 USE pw_methods, ONLY: pw_axpy,&
88 pw_copy,&
89 pw_integral_ab,&
90 pw_integrate_function,&
91 pw_scale,&
92 pw_transfer,&
93 pw_zero
94 USE pw_poisson_methods, ONLY: pw_poisson_solve
95 USE pw_poisson_types, ONLY: pw_poisson_implicit,&
96 pw_poisson_type
97 USE pw_pool_types, ONLY: pw_pool_type
98 USE pw_types, ONLY: pw_c1d_gs_type,&
99 pw_r3d_rs_type
100 USE qs_cdft_types, ONLY: cdft_control_type
101 USE qs_charges_types, ONLY: qs_charges_type
102 USE qs_collocate_density, ONLY: calculate_rho_elec
103 USE qs_energy_types, ONLY: qs_energy_type
104 USE qs_environment_types, ONLY: get_qs_env,&
105 qs_environment_type
106 USE qs_force_types, ONLY: qs_force_type
107 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
108 integrate_v_rspace_diagonal,&
109 integrate_v_rspace_one_center
110 USE qs_kind_types, ONLY: get_qs_kind_set,&
111 qs_kind_type
112 USE qs_ks_qmmm_methods, ONLY: qmmm_modify_hartree_pot
113 USE qs_ks_types, ONLY: get_ks_env,&
114 qs_ks_env_type
115 USE qs_mo_types, ONLY: get_mo_set,&
116 mo_set_type
117 USE qs_rho_types, ONLY: qs_rho_get,&
118 qs_rho_type
119 USE task_list_types, ONLY: task_list_type
120 USE virial_types, ONLY: virial_type
121 USE xc, ONLY: xc_exc_calc,&
122 xc_vxc_pw_create
123#include "./base/base_uses.f90"
124
125 IMPLICIT NONE
126
127 PRIVATE
128
129 LOGICAL, PARAMETER :: debug_this_module = .true.
130 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_utils'
131
132 PUBLIC :: low_spin_roks, sic_explicit_orbitals, calc_v_sic_rspace, print_densities, &
133 print_detailed_energy, compute_matrix_vxc, compute_matrix_vxc_kp, sum_up_and_integrate, &
134 calculate_zmp_potential, get_embed_potential_energy
135
136CONTAINS
137
138! **************************************************************************************************
139!> \brief do ROKS calculations yielding low spin states
140!> \param energy ...
141!> \param qs_env ...
142!> \param dft_control ...
143!> \param do_hfx ...
144!> \param just_energy ...
145!> \param calculate_forces ...
146!> \param auxbas_pw_pool ...
147! **************************************************************************************************
148 SUBROUTINE low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
149 calculate_forces, auxbas_pw_pool)
150
151 TYPE(qs_energy_type), POINTER :: energy
152 TYPE(qs_environment_type), POINTER :: qs_env
153 TYPE(dft_control_type), POINTER :: dft_control
154 LOGICAL, INTENT(IN) :: do_hfx, just_energy, calculate_forces
155 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
156
157 CHARACTER(*), PARAMETER :: routinen = 'low_spin_roks'
158
159 INTEGER :: handle, irep, ispin, iterm, k, k_alpha, &
160 k_beta, n_rep, nelectron, nspin, nterms
161 INTEGER, DIMENSION(:), POINTER :: ivec
162 INTEGER, DIMENSION(:, :, :), POINTER :: occupations
163 LOGICAL :: compute_virial, in_range, &
164 uniform_occupation
165 REAL(kind=dp) :: ehfx, exc
166 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
167 REAL(kind=dp), DIMENSION(:), POINTER :: energy_scaling, rvec, scaling
168 TYPE(cell_type), POINTER :: cell
169 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_hfx, matrix_p, mdummy, &
170 mo_derivs, rho_ao
171 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p2
172 TYPE(dbcsr_type), POINTER :: dbcsr_deriv, fm_deriv, fm_scaled, &
173 mo_coeff
174 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
175 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
176 TYPE(mp_para_env_type), POINTER :: para_env
177 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
178 TYPE(pw_env_type), POINTER :: pw_env
179 TYPE(pw_pool_type), POINTER :: xc_pw_pool
180 TYPE(pw_r3d_rs_type) :: work_v_rspace
181 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
182 TYPE(pw_r3d_rs_type), POINTER :: weights
183 TYPE(qs_ks_env_type), POINTER :: ks_env
184 TYPE(qs_rho_type), POINTER :: rho
185 TYPE(section_vals_type), POINTER :: hfx_section, input, &
186 low_spin_roks_section, xc_section
187 TYPE(virial_type), POINTER :: virial
188
189 IF (.NOT. dft_control%low_spin_roks) RETURN
190
191 CALL timeset(routinen, handle)
192
193 NULLIFY (ks_env, rho_ao)
194
195 ! Test for not compatible options
196 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
197 CALL cp_abort(__location__, "GAPW/GAPW_XC are not compatible with low spin ROKS method.")
198 END IF
199 IF (dft_control%do_admm) THEN
200 CALL cp_abort(__location__, "ADMM not compatible with low spin ROKS method.")
201 END IF
202 IF (dft_control%do_admm) THEN
203 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
204 CALL cp_abort(__location__, "ADMM with XC correction functional "// &
205 "not compatible with low spin ROKS method.")
206 END IF
207 END IF
208 IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb .OR. &
209 dft_control%qs_control%xtb) THEN
210 CALL cp_abort(__location__, "SE/xTB/DFTB are not compatible with low spin ROKS method.")
211 END IF
212
213 CALL get_qs_env(qs_env, &
214 ks_env=ks_env, &
215 mo_derivs=mo_derivs, &
216 mos=mo_array, &
217 rho=rho, &
218 pw_env=pw_env, &
219 xcint_weights=weights, &
220 input=input, &
221 cell=cell, &
222 virial=virial)
223
224 CALL qs_rho_get(rho, rho_ao=rho_ao)
225
226 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
227 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
228 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
229
230 ! No accurate integration possible (as there is no GAPW)
231 IF (ASSOCIATED(weights)) THEN
232 CALL cp_abort(__location__, "No accurate xc integration possible.")
233 END IF
234 ! some assumptions need to be checked
235 ! we have two spins
236 cpassert(SIZE(mo_array, 1) == 2)
237 nspin = 2
238 ! we want uniform occupations
239 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
240 cpassert(uniform_occupation)
241 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff, uniform_occupation=uniform_occupation)
242 cpassert(uniform_occupation)
243 IF (do_hfx .AND. calculate_forces .AND. compute_virial) THEN
244 CALL cp_abort(__location__, "ROKS virial with HFX not available.")
245 END IF
246
247 NULLIFY (dbcsr_deriv)
248 CALL dbcsr_init_p(dbcsr_deriv)
249 CALL dbcsr_copy(dbcsr_deriv, mo_derivs(1)%matrix)
250 CALL dbcsr_set(dbcsr_deriv, 0.0_dp)
251
252 ! basic info
253 CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
254 CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_alpha)
255 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff)
256 CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_beta)
257
258 ! read the input
259 low_spin_roks_section => section_vals_get_subs_vals(input, "DFT%LOW_SPIN_ROKS")
260
261 CALL section_vals_val_get(low_spin_roks_section, "ENERGY_SCALING", r_vals=rvec)
262 nterms = SIZE(rvec)
263 ALLOCATE (energy_scaling(nterms))
264 energy_scaling = rvec !? just wondering, should this add up to 1, in which case we should cpp?
265
266 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", n_rep_val=n_rep)
267 cpassert(n_rep == nterms)
268 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=1, i_vals=ivec)
269 nelectron = SIZE(ivec)
270 cpassert(nelectron == k_alpha - k_beta)
271 ALLOCATE (occupations(2, nelectron, nterms))
272 occupations = 0
273 DO iterm = 1, nterms
274 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=iterm, i_vals=ivec)
275 cpassert(nelectron == SIZE(ivec))
276 in_range = all(ivec >= 1) .AND. all(ivec <= 2)
277 cpassert(in_range)
278 DO k = 1, nelectron
279 occupations(ivec(k), k, iterm) = 1
280 END DO
281 END DO
282
283 ! set up general data structures
284 ! density matrices, kohn-sham matrices
285
286 NULLIFY (matrix_p)
287 CALL dbcsr_allocate_matrix_set(matrix_p, nspin)
288 DO ispin = 1, nspin
289 ALLOCATE (matrix_p(ispin)%matrix)
290 CALL dbcsr_copy(matrix_p(ispin)%matrix, rho_ao(1)%matrix, &
291 name="density matrix low spin roks")
292 CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
293 END DO
294
295 NULLIFY (matrix_h)
296 CALL dbcsr_allocate_matrix_set(matrix_h, nspin)
297 DO ispin = 1, nspin
298 ALLOCATE (matrix_h(ispin)%matrix)
299 CALL dbcsr_copy(matrix_h(ispin)%matrix, rho_ao(1)%matrix, &
300 name="KS matrix low spin roks")
301 CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
302 END DO
303
304 IF (do_hfx) THEN
305 NULLIFY (matrix_hfx)
306 CALL dbcsr_allocate_matrix_set(matrix_hfx, nspin)
307 DO ispin = 1, nspin
308 ALLOCATE (matrix_hfx(ispin)%matrix)
309 CALL dbcsr_copy(matrix_hfx(ispin)%matrix, rho_ao(1)%matrix, &
310 name="HFX matrix low spin roks")
311 END DO
312 END IF
313
314 ! grids in real and g space for rho and vxc
315 ! tau functionals are not supported
316 NULLIFY (tau, vxc_tau, vxc)
317 CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
318
319 ALLOCATE (rho_r(nspin))
320 ALLOCATE (rho_g(nspin))
321 DO ispin = 1, nspin
322 CALL auxbas_pw_pool%create_pw(rho_r(ispin))
323 CALL auxbas_pw_pool%create_pw(rho_g(ispin))
324 END DO
325 CALL auxbas_pw_pool%create_pw(work_v_rspace)
326
327 ! get mo matrices needed to construct the density matrices
328 ! we will base all on the alpha spin matrix, obviously possible in ROKS
329 CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
330 NULLIFY (fm_scaled, fm_deriv)
331 CALL dbcsr_init_p(fm_scaled)
332 CALL dbcsr_init_p(fm_deriv)
333 CALL dbcsr_copy(fm_scaled, mo_coeff)
334 CALL dbcsr_copy(fm_deriv, mo_coeff)
335
336 ALLOCATE (scaling(k_alpha))
337
338 ! for each term, add it with the given scaling factor to the energy, and compute the required derivatives
339 DO iterm = 1, nterms
340
341 DO ispin = 1, nspin
342 ! compute the proper density matrices with the required occupations
343 CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
344 scaling = 1.0_dp
345 scaling(k_alpha - nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
346 CALL dbcsr_copy(fm_scaled, mo_coeff)
347 CALL dbcsr_scale_by_vector(fm_scaled, scaling, side='right')
348 CALL dbcsr_multiply('n', 't', 1.0_dp, mo_coeff, fm_scaled, &
349 0.0_dp, matrix_p(ispin)%matrix, retain_sparsity=.true.)
350 ! compute the densities on the grid
351 CALL calculate_rho_elec(matrix_p=matrix_p(ispin)%matrix, &
352 rho=rho_r(ispin), rho_gspace=rho_g(ispin), &
353 ks_env=ks_env)
354 END DO
355
356 ! compute the exchange energies / potential if needed
357 IF (just_energy) THEN
358 exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
359 weights=weights, pw_pool=xc_pw_pool)
360 ELSE
361 cpassert(.NOT. compute_virial)
362 CALL xc_vxc_pw_create(vxc_rho=vxc, rho_r=rho_r, &
363 rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
364 weights=weights, pw_pool=xc_pw_pool, &
365 compute_virial=.false., virial_xc=virial_xc_tmp)
366 END IF
367
368 energy%exc = energy%exc + energy_scaling(iterm)*exc
369
370 IF (do_hfx) THEN
371 ! Add Hartree-Fock contribution
372 DO ispin = 1, nspin
373 CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
374 END DO
375 ehfx = energy%ex
376 CALL tddft_hfx_matrix(matrix_hfx, matrix_p, qs_env, &
377 recalc_integrals=.false., update_energy=.true.)
378 energy%ex = ehfx + energy_scaling(iterm)*energy%ex
379 END IF
380
381 ! add the corresponding derivatives to the MO derivatives
382 IF (.NOT. just_energy) THEN
383 ! get the potential in matrix form
384 DO ispin = 1, nspin
385 CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
386 ! use a work_v_rspace
387 CALL pw_axpy(vxc(ispin), work_v_rspace, energy_scaling(iterm)*vxc(ispin)%pw_grid%dvol, 0.0_dp)
388 CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=matrix_p(ispin), hmat=matrix_h(ispin), &
389 qs_env=qs_env, calculate_forces=calculate_forces)
390 CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
391 END DO
392 DEALLOCATE (vxc)
393
394 IF (do_hfx) THEN
395 ! add HFX contribution
396 DO ispin = 1, nspin
397 CALL dbcsr_add(matrix_h(ispin)%matrix, matrix_hfx(ispin)%matrix, &
398 1.0_dp, energy_scaling(iterm))
399 END DO
400 IF (calculate_forces) THEN
401 CALL get_qs_env(qs_env, x_data=x_data, para_env=para_env)
402 IF (x_data(1, 1)%n_rep_hf /= 1) THEN
403 CALL cp_abort(__location__, "Multiple HFX section forces not compatible "// &
404 "with low spin ROKS method.")
405 END IF
406 IF (x_data(1, 1)%do_hfx_ri) THEN
407 CALL cp_abort(__location__, "HFX_RI forces not compatible with low spin ROKS method.")
408 ELSE
409 irep = 1
410 NULLIFY (mdummy)
411 matrix_p2(1:nspin, 1:1) => matrix_p(1:nspin)
412 CALL derivatives_four_center(qs_env, matrix_p2, mdummy, hfx_section, para_env, &
413 irep, compute_virial, &
414 adiabatic_rescale_factor=energy_scaling(iterm))
415 END IF
416 END IF
417
418 END IF
419
420 ! add this to the mo_derivs, again based on the alpha mo_coeff
421 DO ispin = 1, nspin
422 CALL dbcsr_multiply('n', 'n', 1.0_dp, matrix_h(ispin)%matrix, mo_coeff, &
423 0.0_dp, dbcsr_deriv, last_column=k_alpha)
424
425 scaling = 1.0_dp
426 scaling(k_alpha - nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
427 CALL dbcsr_scale_by_vector(dbcsr_deriv, scaling, side='right')
428 CALL dbcsr_add(mo_derivs(1)%matrix, dbcsr_deriv, 1.0_dp, 1.0_dp)
429 END DO
430
431 END IF
432
433 END DO
434
435 ! release allocated memory
436 DO ispin = 1, nspin
437 CALL auxbas_pw_pool%give_back_pw(rho_r(ispin))
438 CALL auxbas_pw_pool%give_back_pw(rho_g(ispin))
439 END DO
440 DEALLOCATE (rho_r, rho_g)
441 CALL dbcsr_deallocate_matrix_set(matrix_p)
442 CALL dbcsr_deallocate_matrix_set(matrix_h)
443 IF (do_hfx) THEN
444 CALL dbcsr_deallocate_matrix_set(matrix_hfx)
445 END IF
446
447 CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
448
449 CALL dbcsr_release_p(fm_deriv)
450 CALL dbcsr_release_p(fm_scaled)
451
452 DEALLOCATE (occupations)
453 DEALLOCATE (energy_scaling)
454 DEALLOCATE (scaling)
455
456 CALL dbcsr_release_p(dbcsr_deriv)
457
458 CALL timestop(handle)
459
460 END SUBROUTINE low_spin_roks
461! **************************************************************************************************
462!> \brief do sic calculations on explicit orbitals
463!> \param energy ...
464!> \param qs_env ...
465!> \param dft_control ...
466!> \param poisson_env ...
467!> \param just_energy ...
468!> \param calculate_forces ...
469!> \param auxbas_pw_pool ...
470! **************************************************************************************************
471 SUBROUTINE sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
472 calculate_forces, auxbas_pw_pool)
473
474 TYPE(qs_energy_type), POINTER :: energy
475 TYPE(qs_environment_type), POINTER :: qs_env
476 TYPE(dft_control_type), POINTER :: dft_control
477 TYPE(pw_poisson_type), POINTER :: poisson_env
478 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
479 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
480
481 CHARACTER(*), PARAMETER :: routinen = 'sic_explicit_orbitals'
482
483 INTEGER :: handle, i, iorb, k_alpha, k_beta, norb
484 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: sic_orbital_list
485 LOGICAL :: compute_virial, uniform_occupation
486 REAL(kind=dp) :: ener, exc
487 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
488 TYPE(cell_type), POINTER :: cell
489 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
490 TYPE(cp_fm_type) :: matrix_hv, matrix_v
491 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_derivs_local
492 TYPE(cp_fm_type), POINTER :: mo_coeff
493 TYPE(dbcsr_p_type) :: orb_density_matrix_p, orb_h_p
494 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs, rho_ao, tmp_dbcsr
495 TYPE(dbcsr_type), POINTER :: orb_density_matrix, orb_h
496 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
497 TYPE(pw_c1d_gs_type) :: work_v_gspace
498 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
499 TYPE(pw_c1d_gs_type), TARGET :: orb_rho_g, tmp_g
500 TYPE(pw_env_type), POINTER :: pw_env
501 TYPE(pw_pool_type), POINTER :: xc_pw_pool
502 TYPE(pw_r3d_rs_type) :: work_v_rspace
503 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
504 TYPE(pw_r3d_rs_type), POINTER :: weights
505 TYPE(pw_r3d_rs_type), TARGET :: orb_rho_r, tmp_r
506 TYPE(qs_ks_env_type), POINTER :: ks_env
507 TYPE(qs_rho_type), POINTER :: rho
508 TYPE(section_vals_type), POINTER :: input, xc_section
509 TYPE(virial_type), POINTER :: virial
510
511 IF (dft_control%sic_method_id /= sic_eo) RETURN
512
513 CALL timeset(routinen, handle)
514
515 NULLIFY (tau, vxc_tau, mo_derivs, ks_env, rho_ao)
516
517 ! generate the lists of orbitals that need sic treatment
518 CALL get_qs_env(qs_env, &
519 ks_env=ks_env, &
520 mo_derivs=mo_derivs, &
521 mos=mo_array, &
522 rho=rho, &
523 xcint_weights=weights, &
524 pw_env=pw_env, &
525 input=input, &
526 cell=cell, &
527 virial=virial)
528
529 CALL qs_rho_get(rho, rho_ao=rho_ao)
530
531 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
532 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
533
534 DO i = 1, SIZE(mo_array) !fm->dbcsr
535 IF (mo_array(i)%use_mo_coeff_b) THEN !fm->dbcsr
536 CALL copy_dbcsr_to_fm(mo_array(i)%mo_coeff_b, &
537 mo_array(i)%mo_coeff) !fm->dbcsr
538 END IF !fm->dbcsr
539 END DO !fm->dbcsr
540
541 CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
542
543 ! we have two spins
544 cpassert(SIZE(mo_array, 1) == 2)
545 ! we want uniform occupations
546 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
547 cpassert(uniform_occupation)
548 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff, uniform_occupation=uniform_occupation)
549 cpassert(uniform_occupation)
550
551 NULLIFY (tmp_dbcsr)
552 CALL dbcsr_allocate_matrix_set(tmp_dbcsr, SIZE(mo_derivs, 1))
553 DO i = 1, SIZE(mo_derivs, 1) !fm->dbcsr
554 !
555 NULLIFY (tmp_dbcsr(i)%matrix)
556 CALL dbcsr_init_p(tmp_dbcsr(i)%matrix)
557 CALL dbcsr_copy(tmp_dbcsr(i)%matrix, mo_derivs(i)%matrix)
558 CALL dbcsr_set(tmp_dbcsr(i)%matrix, 0.0_dp)
559 END DO !fm->dbcsr
560
561 k_alpha = 0; k_beta = 0
562 SELECT CASE (dft_control%sic_list_id)
563 CASE (sic_list_all)
564
565 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
566 CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
567
568 IF (SIZE(mo_array, 1) > 1) THEN
569 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
570 CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
571 END IF
572
573 norb = k_alpha + k_beta
574 ALLOCATE (sic_orbital_list(3, norb))
575
576 iorb = 0
577 DO i = 1, k_alpha
578 iorb = iorb + 1
579 sic_orbital_list(1, iorb) = 1
580 sic_orbital_list(2, iorb) = i
581 sic_orbital_list(3, iorb) = 1
582 END DO
583 DO i = 1, k_beta
584 iorb = iorb + 1
585 sic_orbital_list(1, iorb) = 2
586 sic_orbital_list(2, iorb) = i
587 IF (SIZE(mo_derivs, 1) == 1) THEN
588 sic_orbital_list(3, iorb) = 1
589 ELSE
590 sic_orbital_list(3, iorb) = 2
591 END IF
592 END DO
593
594 CASE (sic_list_unpaired)
595 ! we have two spins
596 cpassert(SIZE(mo_array, 1) == 2)
597 ! we have them restricted
598 cpassert(SIZE(mo_derivs, 1) == 1)
599 cpassert(dft_control%restricted)
600
601 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
602 CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
603
604 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
605 CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
606
607 norb = k_alpha - k_beta
608 ALLOCATE (sic_orbital_list(3, norb))
609
610 iorb = 0
611 DO i = k_beta + 1, k_alpha
612 iorb = iorb + 1
613 sic_orbital_list(1, iorb) = 1
614 sic_orbital_list(2, iorb) = i
615 ! we are guaranteed to be restricted
616 sic_orbital_list(3, iorb) = 1
617 END DO
618
619 CASE DEFAULT
620 cpabort("Unknown dft_control%sic_list_id")
621 END SELECT
622
623 ! data needed for each of the orbs
624 CALL auxbas_pw_pool%create_pw(orb_rho_r)
625 CALL auxbas_pw_pool%create_pw(tmp_r)
626 CALL auxbas_pw_pool%create_pw(orb_rho_g)
627 CALL auxbas_pw_pool%create_pw(tmp_g)
628 CALL auxbas_pw_pool%create_pw(work_v_gspace)
629 CALL auxbas_pw_pool%create_pw(work_v_rspace)
630
631 ALLOCATE (orb_density_matrix)
632 CALL dbcsr_copy(orb_density_matrix, rho_ao(1)%matrix, &
633 name="orb_density_matrix")
634 CALL dbcsr_set(orb_density_matrix, 0.0_dp)
635 orb_density_matrix_p%matrix => orb_density_matrix
636
637 ALLOCATE (orb_h)
638 CALL dbcsr_copy(orb_h, rho_ao(1)%matrix, &
639 name="orb_density_matrix")
640 CALL dbcsr_set(orb_h, 0.0_dp)
641 orb_h_p%matrix => orb_h
642
643 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
644
645 CALL cp_fm_struct_create(fm_struct_tmp, ncol_global=1, &
646 template_fmstruct=mo_coeff%matrix_struct)
647 CALL cp_fm_create(matrix_v, fm_struct_tmp, name="matrix_v")
648 CALL cp_fm_create(matrix_hv, fm_struct_tmp, name="matrix_hv")
649 CALL cp_fm_struct_release(fm_struct_tmp)
650
651 ALLOCATE (mo_derivs_local(SIZE(mo_array, 1)))
652 DO i = 1, SIZE(mo_array, 1)
653 CALL get_mo_set(mo_set=mo_array(i), mo_coeff=mo_coeff)
654 CALL cp_fm_create(mo_derivs_local(i), mo_coeff%matrix_struct)
655 END DO
656
657 ALLOCATE (rho_r(2))
658 rho_r(1) = orb_rho_r
659 rho_r(2) = tmp_r
660 CALL pw_zero(tmp_r)
661
662 ALLOCATE (rho_g(2))
663 rho_g(1) = orb_rho_g
664 rho_g(2) = tmp_g
665 CALL pw_zero(tmp_g)
666
667 NULLIFY (vxc)
668 ! now apply to SIC correction to each selected orbital
669 DO iorb = 1, norb
670 ! extract the proper orbital from the mo_coeff
671 CALL get_mo_set(mo_set=mo_array(sic_orbital_list(1, iorb)), mo_coeff=mo_coeff)
672 CALL cp_fm_to_fm(mo_coeff, matrix_v, 1, sic_orbital_list(2, iorb), 1)
673
674 ! construct the density matrix and the corresponding density
675 CALL dbcsr_set(orb_density_matrix, 0.0_dp)
676 CALL cp_dbcsr_plus_fm_fm_t(orb_density_matrix, matrix_v=matrix_v, ncol=1, &
677 alpha=1.0_dp)
678
679 CALL calculate_rho_elec(matrix_p=orb_density_matrix, &
680 rho=orb_rho_r, rho_gspace=orb_rho_g, &
681 ks_env=ks_env)
682
683 ! compute the energy functional for this orbital and its derivative
684
685 CALL pw_poisson_solve(poisson_env, orb_rho_g, ener, work_v_gspace)
686 ! no PBC correction is done here, see "calc_v_sic_rspace" for SIC methods
687 ! with PBC aware corrections
688 energy%hartree = energy%hartree - dft_control%sic_scaling_a*ener
689 IF (.NOT. just_energy) THEN
690 CALL pw_transfer(work_v_gspace, work_v_rspace)
691 CALL pw_scale(work_v_rspace, -dft_control%sic_scaling_a*work_v_rspace%pw_grid%dvol)
692 CALL dbcsr_set(orb_h, 0.0_dp)
693 END IF
694
695 IF (just_energy) THEN
696 exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
697 weights=weights, pw_pool=xc_pw_pool)
698 ELSE
699 cpassert(.NOT. compute_virial)
700 CALL xc_vxc_pw_create(vxc_rho=vxc, rho_r=rho_r, &
701 rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
702 weights=weights, pw_pool=xc_pw_pool, &
703 compute_virial=compute_virial, virial_xc=virial_xc_tmp)
704 ! add to the existing work_v_rspace
705 CALL pw_axpy(vxc(1), work_v_rspace, -dft_control%sic_scaling_b*vxc(1)%pw_grid%dvol)
706 END IF
707 energy%exc = energy%exc - dft_control%sic_scaling_b*exc
708
709 IF (.NOT. just_energy) THEN
710 ! note, orb_h (which is being pointed to with orb_h_p) is zeroed above
711 CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=orb_density_matrix_p, hmat=orb_h_p, &
712 qs_env=qs_env, calculate_forces=calculate_forces)
713
714 ! add this to the mo_derivs
715 CALL cp_dbcsr_sm_fm_multiply(orb_h, matrix_v, matrix_hv, 1)
716 ! silly trick, copy to an array of the right size and add to mo_derivs
717 CALL cp_fm_set_all(mo_derivs_local(sic_orbital_list(3, iorb)), 0.0_dp)
718 CALL cp_fm_to_fm(matrix_hv, mo_derivs_local(sic_orbital_list(3, iorb)), 1, 1, sic_orbital_list(2, iorb))
719 CALL copy_fm_to_dbcsr(mo_derivs_local(sic_orbital_list(3, iorb)), &
720 tmp_dbcsr(sic_orbital_list(3, iorb))%matrix)
721 CALL dbcsr_add(mo_derivs(sic_orbital_list(3, iorb))%matrix, &
722 tmp_dbcsr(sic_orbital_list(3, iorb))%matrix, 1.0_dp, 1.0_dp)
723 !
724 ! need to deallocate vxc
725 CALL xc_pw_pool%give_back_pw(vxc(1))
726 CALL xc_pw_pool%give_back_pw(vxc(2))
727 DEALLOCATE (vxc)
728
729 END IF
730
731 END DO
732
733 CALL auxbas_pw_pool%give_back_pw(orb_rho_r)
734 CALL auxbas_pw_pool%give_back_pw(tmp_r)
735 CALL auxbas_pw_pool%give_back_pw(orb_rho_g)
736 CALL auxbas_pw_pool%give_back_pw(tmp_g)
737 CALL auxbas_pw_pool%give_back_pw(work_v_gspace)
738 CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
739
740 CALL dbcsr_deallocate_matrix(orb_density_matrix)
741 CALL dbcsr_deallocate_matrix(orb_h)
742 CALL cp_fm_release(matrix_v)
743 CALL cp_fm_release(matrix_hv)
744 CALL cp_fm_release(mo_derivs_local)
745 DEALLOCATE (rho_r)
746 DEALLOCATE (rho_g)
747
748 CALL dbcsr_deallocate_matrix_set(tmp_dbcsr) !fm->dbcsr
749
750 CALL timestop(handle)
751
752 END SUBROUTINE sic_explicit_orbitals
753
754! **************************************************************************************************
755!> \brief do sic calculations on the spin density
756!> \param v_sic_rspace ...
757!> \param energy ...
758!> \param qs_env ...
759!> \param dft_control ...
760!> \param rho ...
761!> \param poisson_env ...
762!> \param just_energy ...
763!> \param calculate_forces ...
764!> \param auxbas_pw_pool ...
765! **************************************************************************************************
766 SUBROUTINE calc_v_sic_rspace(v_sic_rspace, energy, &
767 qs_env, dft_control, rho, poisson_env, just_energy, &
768 calculate_forces, auxbas_pw_pool)
769
770 TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace
771 TYPE(qs_energy_type), POINTER :: energy
772 TYPE(qs_environment_type), POINTER :: qs_env
773 TYPE(dft_control_type), POINTER :: dft_control
774 TYPE(qs_rho_type), POINTER :: rho
775 TYPE(pw_poisson_type), POINTER :: poisson_env
776 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
777 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
778
779 INTEGER :: i, nelec, nelec_a, nelec_b, nforce
780 REAL(kind=dp) :: ener, full_scaling, scaling
781 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: store_forces
782 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
783 TYPE(pw_c1d_gs_type) :: work_rho, work_v
784 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
785 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
786
787 NULLIFY (mo_array, rho_g)
788
789 IF (dft_control%sic_method_id == sic_none) RETURN
790 IF (dft_control%sic_method_id == sic_eo) RETURN
791
792 IF (dft_control%qs_control%gapw) THEN
793 cpabort("sic and GAPW not yet compatible")
794 END IF
795
796 ! OK, right now we like two spins to do sic, could be relaxed for AD
797 cpassert(dft_control%nspins == 2)
798
799 CALL auxbas_pw_pool%create_pw(work_rho)
800 CALL auxbas_pw_pool%create_pw(work_v)
801
802 CALL qs_rho_get(rho, rho_g=rho_g)
803
804 ! Hartree sic corrections
805 SELECT CASE (dft_control%sic_method_id)
806 CASE (sic_mauri_us, sic_mauri_spz)
807 CALL pw_copy(rho_g(1), work_rho)
808 CALL pw_axpy(rho_g(2), work_rho, alpha=-1._dp)
809 CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
810 CASE (sic_ad)
811 ! find out how many elecs we have
812 CALL get_qs_env(qs_env, mos=mo_array)
813 CALL get_mo_set(mo_set=mo_array(1), nelectron=nelec_a)
814 CALL get_mo_set(mo_set=mo_array(2), nelectron=nelec_b)
815 nelec = nelec_a + nelec_b
816 CALL pw_copy(rho_g(1), work_rho)
817 CALL pw_axpy(rho_g(2), work_rho)
818 scaling = 1.0_dp/real(nelec, kind=dp)
819 CALL pw_scale(work_rho, scaling)
820 CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
821 CASE DEFAULT
822 cpabort("Unknown sic method id")
823 END SELECT
824
825 ! Correct for DDAP charges (if any)
826 ! storing whatever force might be there from previous decoupling
827 IF (calculate_forces) THEN
828 CALL get_qs_env(qs_env=qs_env, force=force)
829 nforce = 0
830 DO i = 1, SIZE(force)
831 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
832 END DO
833 ALLOCATE (store_forces(3, nforce))
834 nforce = 0
835 DO i = 1, SIZE(force)
836 store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2)) = force(i)%ch_pulay(:, :)
837 force(i)%ch_pulay(:, :) = 0.0_dp
838 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
839 END DO
840 END IF
841
842 CALL cp_ddapc_apply_cd(qs_env, &
843 work_rho, &
844 ener, &
845 v_hartree_gspace=work_v, &
846 calculate_forces=calculate_forces, &
847 itype_of_density="SPIN")
848
849 SELECT CASE (dft_control%sic_method_id)
850 CASE (sic_mauri_us, sic_mauri_spz)
851 full_scaling = -dft_control%sic_scaling_a
852 CASE (sic_ad)
853 full_scaling = -dft_control%sic_scaling_a*nelec
854 CASE DEFAULT
855 cpabort("Unknown sic method id")
856 END SELECT
857 energy%hartree = energy%hartree + full_scaling*ener
858
859 ! add scaled forces, restoring the old
860 IF (calculate_forces) THEN
861 nforce = 0
862 DO i = 1, SIZE(force)
863 force(i)%ch_pulay(:, :) = force(i)%ch_pulay(:, :)*full_scaling + &
864 store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2))
865 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
866 END DO
867 END IF
868
869 IF (.NOT. just_energy) THEN
870 ALLOCATE (v_sic_rspace)
871 CALL auxbas_pw_pool%create_pw(v_sic_rspace)
872 CALL pw_transfer(work_v, v_sic_rspace)
873 ! also take into account the scaling (in addition to the volume element)
874 CALL pw_scale(v_sic_rspace, &
875 dft_control%sic_scaling_a*v_sic_rspace%pw_grid%dvol)
876 END IF
877
878 CALL auxbas_pw_pool%give_back_pw(work_rho)
879 CALL auxbas_pw_pool%give_back_pw(work_v)
880
881 END SUBROUTINE calc_v_sic_rspace
882
883! **************************************************************************************************
884!> \brief ...
885!> \param qs_env ...
886!> \param rho ...
887! **************************************************************************************************
888 SUBROUTINE print_densities(qs_env, rho)
889 TYPE(qs_environment_type), POINTER :: qs_env
890 TYPE(qs_rho_type), POINTER :: rho
891
892 INTEGER :: img, ispin, n_electrons, output_unit
893 REAL(dp) :: tot1_h, tot1_s, tot_rho_r, trace, &
894 trace_tmp
895 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r_arr
896 TYPE(cell_type), POINTER :: cell
897 TYPE(cp_logger_type), POINTER :: logger
898 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, rho_ao
899 TYPE(dft_control_type), POINTER :: dft_control
900 TYPE(qs_charges_type), POINTER :: qs_charges
901 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
902 TYPE(section_vals_type), POINTER :: input, scf_section
903
904 NULLIFY (qs_charges, qs_kind_set, cell, input, logger, scf_section, matrix_s, &
905 dft_control, tot_rho_r_arr, rho_ao)
906
907 logger => cp_get_default_logger()
908
909 CALL get_qs_env(qs_env, &
910 qs_kind_set=qs_kind_set, &
911 cell=cell, qs_charges=qs_charges, &
912 input=input, &
913 matrix_s_kp=matrix_s, &
914 dft_control=dft_control)
915
916 CALL get_qs_kind_set(qs_kind_set, nelectron=n_electrons)
917
918 scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
919 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%TOTAL_DENSITIES", &
920 extension=".scfLog")
921
922 CALL qs_rho_get(rho, tot_rho_r=tot_rho_r_arr, rho_ao_kp=rho_ao)
923 n_electrons = n_electrons - dft_control%charge
924 tot_rho_r = accurate_sum(tot_rho_r_arr)
925
926 trace = 0
927 IF (btest(cp_print_key_should_output(logger%iter_info, scf_section, "PRINT%TOTAL_DENSITIES"), cp_p_file)) THEN
928 DO ispin = 1, dft_control%nspins
929 DO img = 1, dft_control%nimages
930 CALL dbcsr_dot(rho_ao(ispin, img)%matrix, matrix_s(1, img)%matrix, trace_tmp)
931 trace = trace + trace_tmp
932 END DO
933 END DO
934 END IF
935
936 IF (output_unit > 0) THEN
937 WRITE (unit=output_unit, fmt="(/,T3,A,T41,F20.10)") "Trace(PS):", trace
938 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
939 "Electronic density on regular grids: ", &
940 tot_rho_r, &
941 tot_rho_r + &
942 REAL(n_electrons, dp), &
943 "Core density on regular grids:", &
944 qs_charges%total_rho_core_rspace, &
945 qs_charges%total_rho_core_rspace + &
946 qs_charges%total_rho1_hard_nuc - &
947 REAL(n_electrons + dft_control%charge, dp)
948 END IF
949 IF (dft_control%qs_control%gapw) THEN
950 tot1_h = qs_charges%total_rho1_hard(1)
951 tot1_s = qs_charges%total_rho1_soft(1)
952 DO ispin = 2, dft_control%nspins
953 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
954 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
955 END DO
956 IF (output_unit > 0) THEN
957 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
958 "Hard and soft densities (Lebedev):", &
959 tot1_h, tot1_s
960 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
961 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
962 tot_rho_r + tot1_h - tot1_s, &
963 "Total charge density (r-space): ", &
964 tot_rho_r + tot1_h - tot1_s &
965 + qs_charges%total_rho_core_rspace &
966 + qs_charges%total_rho1_hard_nuc
967 IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
968 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
969 "Total CNEO nuc. char. den. (Lebedev): ", &
970 qs_charges%total_rho1_hard_nuc, &
971 "Total CNEO soft char. den. (Lebedev): ", &
972 qs_charges%total_rho1_soft_nuc_lebedev, &
973 "Total CNEO soft char. den. (r-space): ", &
974 qs_charges%total_rho1_soft_nuc_rspace, &
975 "Total soft Rho_e+n+0 (g-space):", &
976 qs_charges%total_rho_gspace
977 ELSE
978 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
979 "Total Rho_soft + Rho0_soft (g-space):", &
980 qs_charges%total_rho_gspace
981 END IF
982 END IF
983 qs_charges%background = tot_rho_r + tot1_h - tot1_s + &
984 qs_charges%total_rho_core_rspace + &
985 qs_charges%total_rho1_hard_nuc
986 ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
987 ELSE IF (dft_control%qs_control%gapw_xc) THEN
988 tot1_h = qs_charges%total_rho1_hard(1)
989 tot1_s = qs_charges%total_rho1_soft(1)
990 DO ispin = 2, dft_control%nspins
991 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
992 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
993 END DO
994 IF (output_unit > 0) THEN
995 WRITE (unit=output_unit, fmt="(/,(T3,A,T41,2F20.10))") &
996 "Hard and soft densities (Lebedev):", &
997 tot1_h, tot1_s
998 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
999 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
1000 accurate_sum(tot_rho_r_arr) + tot1_h - tot1_s
1001 END IF
1002 qs_charges%background = tot_rho_r + &
1003 qs_charges%total_rho_core_rspace
1004 ELSE
1005 IF (output_unit > 0) THEN
1006 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
1007 "Total charge density on r-space grids: ", &
1008 tot_rho_r + &
1009 qs_charges%total_rho_core_rspace, &
1010 "Total charge density g-space grids: ", &
1011 qs_charges%total_rho_gspace
1012 END IF
1013 qs_charges%background = tot_rho_r + &
1014 qs_charges%total_rho_core_rspace
1015 END IF
1016 IF (output_unit > 0) WRITE (unit=output_unit, fmt="()")
1017 qs_charges%background = qs_charges%background/cell%deth
1018
1019 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1020 "PRINT%TOTAL_DENSITIES")
1021
1022 END SUBROUTINE print_densities
1023
1024! **************************************************************************************************
1025!> \brief Print detailed energies
1026!>
1027!> \param qs_env ...
1028!> \param dft_control ...
1029!> \param input ...
1030!> \param energy ...
1031!> \param mulliken_order_p ...
1032!> \par History
1033!> refactoring 04.03.2011 [MI]
1034!> \author
1035! **************************************************************************************************
1036 SUBROUTINE print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1037
1038 TYPE(qs_environment_type), POINTER :: qs_env
1039 TYPE(dft_control_type), POINTER :: dft_control
1040 TYPE(section_vals_type), POINTER :: input
1041 TYPE(qs_energy_type), POINTER :: energy
1042 REAL(kind=dp), INTENT(IN) :: mulliken_order_p
1043
1044 INTEGER :: bc, n, output_unit, psolver
1045 REAL(kind=dp) :: ddapc_order_p, implicit_ps_ehartree, &
1046 s2_order_p
1047 TYPE(cp_logger_type), POINTER :: logger
1048 TYPE(pw_env_type), POINTER :: pw_env
1049
1050 logger => cp_get_default_logger()
1051
1052 NULLIFY (pw_env)
1053 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1054 psolver = pw_env%poisson_env%parameters%solver
1055
1056 output_unit = cp_print_key_unit_nr(logger, input, "DFT%SCF%PRINT%DETAILED_ENERGY", &
1057 extension=".scfLog")
1058 IF (output_unit > 0) THEN
1059 IF (dft_control%do_admm) THEN
1060 WRITE (unit=output_unit, fmt="((T3,A,T60,F20.10))") &
1061 "Wfn fit exchange-correlation energy: ", energy%exc_aux_fit
1062 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
1063 WRITE (unit=output_unit, fmt="((T3,A,T60,F20.10))") &
1064 "Wfn fit soft/hard atomic rho1 Exc contribution: ", energy%exc1_aux_fit
1065 END IF
1066 END IF
1067 IF (dft_control%do_admm) THEN
1068 IF (psolver == pw_poisson_implicit) THEN
1069 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1070 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1071 SELECT CASE (bc)
1072 CASE (mixed_periodic_bc, mixed_bc)
1073 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1074 "Core Hamiltonian energy: ", energy%core, &
1075 "Hartree energy: ", implicit_ps_ehartree, &
1076 "Electric enthalpy: ", energy%hartree, &
1077 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1078 CASE (periodic_bc, neumann_bc)
1079 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1080 "Core Hamiltonian energy: ", energy%core, &
1081 "Hartree energy: ", energy%hartree, &
1082 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1083 END SELECT
1084 ELSE
1085 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1086 "Core Hamiltonian energy: ", energy%core, &
1087 "Hartree energy: ", energy%hartree, &
1088 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1089 END IF
1090 ELSE
1091 !ZMP to print some variables at each step
1092 IF (dft_control%apply_external_density) THEN
1093 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1094 "DOING ZMP CALCULATION FROM EXTERNAL DENSITY "
1095 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1096 "Core Hamiltonian energy: ", energy%core, &
1097 "Hartree energy: ", energy%hartree
1098 ELSE IF (dft_control%apply_external_vxc) THEN
1099 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1100 "DOING ZMP READING EXTERNAL VXC "
1101 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1102 "Core Hamiltonian energy: ", energy%core, &
1103 "Hartree energy: ", energy%hartree
1104 ELSE
1105 IF (psolver == pw_poisson_implicit) THEN
1106 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1107 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1108 SELECT CASE (bc)
1109 CASE (mixed_periodic_bc, mixed_bc)
1110 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1111 "Core Hamiltonian energy: ", energy%core, &
1112 "Hartree energy: ", implicit_ps_ehartree, &
1113 "Electric enthalpy: ", energy%hartree, &
1114 "Exchange-correlation energy: ", energy%exc
1115 CASE (periodic_bc, neumann_bc)
1116 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1117 "Core Hamiltonian energy: ", energy%core, &
1118 "Hartree energy: ", energy%hartree, &
1119 "Exchange-correlation energy: ", energy%exc
1120 END SELECT
1121 ELSE
1122 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1123 "Core Hamiltonian energy: ", energy%core, &
1124 "Hartree energy: ", energy%hartree, &
1125 "Exchange-correlation energy: ", energy%exc
1126 END IF
1127 END IF
1128 END IF
1129
1130 IF (dft_control%apply_external_density) THEN
1131 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1132 "Integral of the (density * v_xc): ", energy%exc
1133 END IF
1134
1135 IF (energy%e_hartree /= 0.0_dp) THEN
1136 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1137 "Coulomb (electron-electron) energy: ", energy%e_hartree
1138 END IF
1139 IF (energy%dispersion /= 0.0_dp) THEN
1140 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1141 "Dispersion energy: ", energy%dispersion
1142 END IF
1143 IF (energy%efield /= 0.0_dp) THEN
1144 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1145 "Electric field interaction energy: ", energy%efield
1146 END IF
1147 IF (energy%gcp /= 0.0_dp) THEN
1148 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1149 "gCP energy: ", energy%gcp
1150 END IF
1151 IF (dft_control%qs_control%gapw) THEN
1152 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1153 "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit, &
1154 "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
1155 END IF
1156 IF (dft_control%qs_control%gapw_xc) THEN
1157 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1158 "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit
1159 END IF
1160 IF (dft_control%dft_plus_u) THEN
1161 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1162 "DFT+U energy:", energy%dft_plus_u
1163 END IF
1164 IF (qs_env%qmmm) THEN
1165 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1166 "QM/MM Electrostatic energy: ", energy%qmmm_el
1167 IF (qs_env%qmmm_env_qm%image_charge) THEN
1168 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1169 "QM/MM image charge energy: ", energy%image_charge
1170 END IF
1171 END IF
1172 IF (dft_control%qs_control%mulliken_restraint) THEN
1173 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1174 "Mulliken restraint (order_p,energy) : ", mulliken_order_p, energy%mulliken
1175 END IF
1176 IF (dft_control%qs_control%ddapc_restraint) THEN
1177 DO n = 1, SIZE(dft_control%qs_control%ddapc_restraint_control)
1178 ddapc_order_p = &
1179 dft_control%qs_control%ddapc_restraint_control(n)%ddapc_order_p
1180 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1181 "DDAPC restraint (order_p,energy) : ", ddapc_order_p, energy%ddapc_restraint(n)
1182 END DO
1183 END IF
1184 IF (dft_control%qs_control%s2_restraint) THEN
1185 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
1186 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1187 "S2 restraint (order_p,energy) : ", s2_order_p, energy%s2_restraint
1188 END IF
1189 IF (energy%core_cneo /= 0.0_dp) THEN
1190 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1191 "CNEO| quantum nuclear core energy: ", energy%core_cneo
1192 END IF
1193
1194 END IF ! output_unit
1195 CALL cp_print_key_finished_output(output_unit, logger, input, &
1196 "DFT%SCF%PRINT%DETAILED_ENERGY")
1197
1198 END SUBROUTINE print_detailed_energy
1199
1200! **************************************************************************************************
1201!> \brief compute matrix_vxc, defined via the potential created by qs_vxc_create
1202!> ignores things like tau functional, gapw, sic, ...
1203!> so only OK for GGA & GPW right now
1204!> \param qs_env ...
1205!> \param v_rspace ...
1206!> \param matrix_vxc ...
1207!> \par History
1208!> created 23.10.2012 [Joost VandeVondele]
1209!> \author
1210! **************************************************************************************************
1211 SUBROUTINE compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
1212 TYPE(qs_environment_type), POINTER :: qs_env
1213 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(IN) :: v_rspace
1214 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
1215
1216 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_matrix_vxc'
1217
1218 INTEGER :: handle, ispin
1219 LOGICAL :: gapw
1220 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1221 TYPE(dft_control_type), POINTER :: dft_control
1222
1223 CALL timeset(routinen, handle)
1224
1225 ! create the matrix using matrix_ks as a template
1226 IF (ASSOCIATED(matrix_vxc)) THEN
1227 CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1228 END IF
1229 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
1230 ALLOCATE (matrix_vxc(SIZE(matrix_ks)))
1231 DO ispin = 1, SIZE(matrix_ks)
1232 NULLIFY (matrix_vxc(ispin)%matrix)
1233 CALL dbcsr_init_p(matrix_vxc(ispin)%matrix)
1234 CALL dbcsr_copy(matrix_vxc(ispin)%matrix, matrix_ks(ispin)%matrix, &
1235 name="Matrix VXC of spin "//cp_to_string(ispin))
1236 CALL dbcsr_set(matrix_vxc(ispin)%matrix, 0.0_dp)
1237 END DO
1238
1239 ! and integrate
1240 CALL get_qs_env(qs_env, dft_control=dft_control)
1241 gapw = dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc
1242 DO ispin = 1, SIZE(matrix_ks)
1243 CALL integrate_v_rspace(v_rspace=v_rspace(ispin), &
1244 hmat=matrix_vxc(ispin), &
1245 qs_env=qs_env, &
1246 calculate_forces=.false., &
1247 gapw=gapw)
1248 ! scale by the volume element... should really become part of integrate_v_rspace
1249 CALL dbcsr_scale(matrix_vxc(ispin)%matrix, v_rspace(ispin)%pw_grid%dvol)
1250 END DO
1251
1252 CALL timestop(handle)
1253
1254 END SUBROUTINE compute_matrix_vxc
1255
1256! **************************************************************************************************
1257!> \brief Build the XC potential matrix for k-point/image-resolved KS matrices.
1258!> \param qs_env Quickstep environment
1259!> \param v_rspace XC potential on the real-space grid
1260!> \param matrix_vxc_kp k-point/image-resolved XC potential matrix
1261!> \author
1262! **************************************************************************************************
1263 SUBROUTINE compute_matrix_vxc_kp(qs_env, v_rspace, matrix_vxc_kp)
1264 TYPE(qs_environment_type), POINTER :: qs_env
1265 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(IN) :: v_rspace
1266 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_vxc_kp
1267
1268 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_matrix_vxc_kp'
1269
1270 INTEGER :: handle, img, ispin
1271 LOGICAL :: gapw
1272 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat
1273 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp
1274 TYPE(dft_control_type), POINTER :: dft_control
1275
1276 CALL timeset(routinen, handle)
1277
1278 ! create the matrix using matrix_ks as a template
1279 IF (ASSOCIATED(matrix_vxc_kp)) THEN
1280 CALL dbcsr_deallocate_matrix_set(matrix_vxc_kp)
1281 END IF
1282 CALL get_qs_env(qs_env, dft_control=dft_control, matrix_ks_kp=matrix_ks_kp)
1283 ALLOCATE (matrix_vxc_kp(SIZE(matrix_ks_kp, 1), SIZE(matrix_ks_kp, 2)))
1284 DO img = 1, SIZE(matrix_ks_kp, 2)
1285 DO ispin = 1, SIZE(matrix_ks_kp, 1)
1286 NULLIFY (matrix_vxc_kp(ispin, img)%matrix)
1287 CALL dbcsr_init_p(matrix_vxc_kp(ispin, img)%matrix)
1288 CALL dbcsr_copy(matrix_vxc_kp(ispin, img)%matrix, matrix_ks_kp(ispin, img)%matrix, &
1289 name="Matrix VXC of spin "//cp_to_string(ispin)//" image "//cp_to_string(img))
1290 CALL dbcsr_set(matrix_vxc_kp(ispin, img)%matrix, 0.0_dp)
1291 END DO
1292 END DO
1293
1294 ! and integrate
1295 gapw = dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc
1296 DO ispin = 1, SIZE(matrix_ks_kp, 1)
1297 ksmat => matrix_vxc_kp(ispin, :)
1298 CALL integrate_v_rspace(v_rspace=v_rspace(ispin), &
1299 hmat_kp=ksmat, &
1300 qs_env=qs_env, &
1301 calculate_forces=.false., &
1302 gapw=gapw)
1303 ! scale by the volume element... should really become part of integrate_v_rspace
1304 DO img = 1, SIZE(matrix_ks_kp, 2)
1305 CALL dbcsr_scale(matrix_vxc_kp(ispin, img)%matrix, v_rspace(ispin)%pw_grid%dvol)
1306 END DO
1307 END DO
1308
1309 CALL timestop(handle)
1310
1311 END SUBROUTINE compute_matrix_vxc_kp
1312
1313! **************************************************************************************************
1314!> \brief Sum up all potentials defined on the grid and integrate
1315!>
1316!> \param qs_env ...
1317!> \param ks_matrix ...
1318!> \param rho ...
1319!> \param my_rho ...
1320!> \param vppl_rspace ...
1321!> \param v_rspace_new ...
1322!> \param v_rspace_new_aux_fit ...
1323!> \param v_tau_rspace ...
1324!> \param v_tau_rspace_aux_fit ...
1325!> \param v_sic_rspace ...
1326!> \param v_spin_ddapc_rest_r ...
1327!> \param v_sccs_rspace ...
1328!> \param v_rspace_embed ...
1329!> \param cdft_control ...
1330!> \param calculate_forces ...
1331!> \par History
1332!> - refactoring 04.03.2011 [MI]
1333!> - SCCS implementation (16.10.2013,MK)
1334!> \author
1335! **************************************************************************************************
1336 SUBROUTINE sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, &
1337 vppl_rspace, v_rspace_new, &
1338 v_rspace_new_aux_fit, v_tau_rspace, &
1339 v_tau_rspace_aux_fit, &
1340 v_sic_rspace, v_spin_ddapc_rest_r, &
1341 v_sccs_rspace, v_rspace_embed, cdft_control, &
1342 calculate_forces)
1343
1344 TYPE(qs_environment_type), POINTER :: qs_env
1345 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
1346 TYPE(qs_rho_type), POINTER :: rho
1347 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: my_rho
1348 TYPE(pw_r3d_rs_type), POINTER :: vppl_rspace
1349 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_rspace_new_aux_fit, &
1350 v_tau_rspace, v_tau_rspace_aux_fit
1351 TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace, v_spin_ddapc_rest_r, &
1352 v_sccs_rspace
1353 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1354 TYPE(cdft_control_type), POINTER :: cdft_control
1355 LOGICAL, INTENT(in) :: calculate_forces
1356
1357 CHARACTER(LEN=*), PARAMETER :: routinen = 'sum_up_and_integrate'
1358
1359 CHARACTER(LEN=default_string_length) :: basis_type
1360 INTEGER :: handle, igroup, ikind, img, ispin, &
1361 nkind, nspins
1362 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1363 LOGICAL :: do_ppl, gapw, gapw_xc, lrigpw, rigpw, &
1364 use_work_v_rspace
1365 REAL(kind=dp) :: csign, dvol, fadm
1366 TYPE(admm_type), POINTER :: admm_env
1367 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1368 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, rho_ao, rho_ao_nokp, smat
1369 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit, &
1370 matrix_ks_aux_fit_dft, rho_ao_aux, &
1371 rho_ao_kp
1372 TYPE(dft_control_type), POINTER :: dft_control
1373 TYPE(kpoint_type), POINTER :: kpoints
1374 TYPE(lri_density_type), POINTER :: lri_density
1375 TYPE(lri_environment_type), POINTER :: lri_env
1376 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
1377 TYPE(mp_para_env_type), POINTER :: para_env
1378 TYPE(pw_env_type), POINTER :: pw_env
1379 TYPE(pw_poisson_type), POINTER :: poisson_env
1380 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1381 TYPE(pw_r3d_rs_type), POINTER :: v_rspace, v_rspace_used, vee
1382 TYPE(pw_r3d_rs_type), TARGET :: v_rspace_work
1383 TYPE(qs_ks_env_type), POINTER :: ks_env
1384 TYPE(qs_rho_type), POINTER :: rho_aux_fit
1385 TYPE(task_list_type), POINTER :: task_list
1386
1387 CALL timeset(routinen, handle)
1388
1389 NULLIFY (auxbas_pw_pool, dft_control, pw_env, matrix_ks_aux_fit, &
1390 v_rspace, rho_aux_fit, vee, rho_ao, rho_ao_kp, rho_ao_aux, &
1391 ksmat, matrix_ks_aux_fit_dft, lri_env, lri_density, atomic_kind_set, &
1392 rho_ao_nokp, ks_env, admm_env, task_list, v_rspace_used)
1393
1394 CALL get_qs_env(qs_env, &
1395 dft_control=dft_control, &
1396 pw_env=pw_env, &
1397 v_hartree_rspace=v_rspace, &
1398 vee=vee)
1399
1400 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1401 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
1402 gapw = dft_control%qs_control%gapw
1403 gapw_xc = dft_control%qs_control%gapw_xc
1404 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
1405
1406 rigpw = dft_control%qs_control%rigpw
1407 lrigpw = dft_control%qs_control%lrigpw
1408 IF (lrigpw .OR. rigpw) THEN
1409 CALL get_qs_env(qs_env, &
1410 lri_env=lri_env, &
1411 lri_density=lri_density, &
1412 atomic_kind_set=atomic_kind_set)
1413 END IF
1414
1415 nspins = dft_control%nspins
1416
1417 ! sum up potentials and integrate
1418 IF (ASSOCIATED(v_rspace_new)) THEN
1419 DO ispin = 1, nspins
1420 IF (gapw_xc) THEN
1421 ! SIC not implemented (or at least not tested)
1422 cpassert(dft_control%sic_method_id == sic_none)
1423 !Only the xc potential, because it has to be integrated with the soft basis
1424 CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
1425
1426 ! add the xc part due to v_rspace soft
1427 rho_ao => rho_ao_kp(ispin, :)
1428 ksmat => ks_matrix(ispin, :)
1429 CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1430 pmat_kp=rho_ao, hmat_kp=ksmat, &
1431 qs_env=qs_env, &
1432 calculate_forces=calculate_forces, &
1433 gapw=gapw_xc)
1434
1435 ! Now the Hartree potential to be integrated with the full basis
1436 CALL pw_copy(v_rspace, v_rspace_new(ispin))
1437 ELSE
1438 ! Add v_hartree + v_xc = v_rspace_new
1439 CALL pw_axpy(v_rspace, v_rspace_new(ispin), 1.0_dp, v_rspace_new(ispin)%pw_grid%dvol)
1440 END IF ! gapw_xc
1441 IF (dft_control%qs_control%ddapc_explicit_potential) THEN
1442 IF (dft_control%qs_control%ddapc_restraint_is_spin) THEN
1443 IF (ispin == 1) THEN
1444 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1445 ELSE
1446 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), -1.0_dp)
1447 END IF
1448 ELSE
1449 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1450 END IF
1451 END IF
1452 ! CDFT constraint contribution
1453 IF (dft_control%qs_control%cdft) THEN
1454 DO igroup = 1, SIZE(cdft_control%group)
1455 SELECT CASE (cdft_control%group(igroup)%constraint_type)
1456 CASE (cdft_charge_constraint)
1457 csign = 1.0_dp
1458 CASE (cdft_magnetization_constraint)
1459 IF (ispin == 1) THEN
1460 csign = 1.0_dp
1461 ELSE
1462 csign = -1.0_dp
1463 END IF
1464 CASE (cdft_alpha_constraint)
1465 csign = 1.0_dp
1466 IF (ispin == 2) cycle
1467 CASE (cdft_beta_constraint)
1468 csign = 1.0_dp
1469 IF (ispin == 1) cycle
1470 CASE DEFAULT
1471 cpabort("Unknown constraint type.")
1472 END SELECT
1473 CALL pw_axpy(cdft_control%group(igroup)%weight, v_rspace_new(ispin), &
1474 csign*cdft_control%strength(igroup))
1475 END DO
1476 END IF
1477 ! functional derivative of the Hartree energy wrt the density in the presence of dielectric
1478 ! (vhartree + v_eps); v_eps is nonzero only if the dielectric constant is defind as a function
1479 ! of the charge density
1480 IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
1481 dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1482 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace_new(ispin), dvol)
1483 END IF
1484 ! Add SCCS contribution
1485 IF (dft_control%do_sccs) THEN
1486 CALL pw_axpy(v_sccs_rspace, v_rspace_new(ispin))
1487 END IF
1488 ! External electrostatic potential
1489 IF (dft_control%apply_external_potential) THEN
1490 CALL qmmm_modify_hartree_pot(v_hartree=v_rspace_new(ispin), &
1491 v_qmmm=vee, scale=-1.0_dp)
1492 END IF
1493 IF (do_ppl) THEN
1494 cpassert(.NOT. gapw)
1495 CALL pw_axpy(vppl_rspace, v_rspace_new(ispin), vppl_rspace%pw_grid%dvol)
1496 END IF
1497 ! the electrostatic sic contribution
1498 SELECT CASE (dft_control%sic_method_id)
1499 CASE (sic_none)
1500 !
1501 CASE (sic_mauri_us, sic_mauri_spz)
1502 IF (ispin == 1) THEN
1503 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1504 ELSE
1505 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), 1.0_dp)
1506 END IF
1507 CASE (sic_ad)
1508 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1509 CASE (sic_eo)
1510 ! NOTHING TO BE DONE
1511 END SELECT
1512 ! DFT embedding
1513 IF (dft_control%apply_embed_pot) THEN
1514 CALL pw_axpy(v_rspace_embed(ispin), v_rspace_new(ispin), v_rspace_embed(ispin)%pw_grid%dvol)
1515 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1516 END IF
1517 IF (lrigpw) THEN
1518 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1519 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1520 DO ikind = 1, nkind
1521 lri_v_int(ikind)%v_int = 0.0_dp
1522 END DO
1523 CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1524 lri_v_int, calculate_forces, "LRI_AUX")
1525 DO ikind = 1, nkind
1526 CALL para_env%sum(lri_v_int(ikind)%v_int)
1527 END DO
1528 IF (lri_env%exact_1c_terms) THEN
1529 rho_ao => my_rho(ispin, :)
1530 ksmat => ks_matrix(ispin, :)
1531 CALL integrate_v_rspace_diagonal(v_rspace_new(ispin), ksmat(1)%matrix, &
1532 rho_ao(1)%matrix, qs_env, &
1533 calculate_forces, "ORB")
1534 END IF
1535 IF (lri_env%ppl_ri) THEN
1536 CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1537 END IF
1538 ELSE IF (rigpw) THEN
1539 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1540 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1541 DO ikind = 1, nkind
1542 lri_v_int(ikind)%v_int = 0.0_dp
1543 END DO
1544 CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1545 lri_v_int, calculate_forces, "RI_HXC")
1546 DO ikind = 1, nkind
1547 CALL para_env%sum(lri_v_int(ikind)%v_int)
1548 END DO
1549 ELSE
1550 rho_ao => my_rho(ispin, :)
1551 ksmat => ks_matrix(ispin, :)
1552 CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1553 pmat_kp=rho_ao, hmat_kp=ksmat, &
1554 qs_env=qs_env, &
1555 calculate_forces=calculate_forces, &
1556 gapw=gapw)
1557 END IF
1558 CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
1559 END DO ! ispin
1560
1561 SELECT CASE (dft_control%sic_method_id)
1562 CASE (sic_none)
1563 CASE (sic_mauri_us, sic_mauri_spz, sic_ad)
1564 CALL auxbas_pw_pool%give_back_pw(v_sic_rspace)
1565 DEALLOCATE (v_sic_rspace)
1566 END SELECT
1567 DEALLOCATE (v_rspace_new)
1568
1569 ELSE
1570 ! not implemented (or at least not tested)
1571 cpassert(dft_control%sic_method_id == sic_none)
1572 cpassert(.NOT. dft_control%qs_control%ddapc_restraint_is_spin)
1573 DO ispin = 1, nspins
1574 use_work_v_rspace = dft_control%qs_control%cdft
1575 IF (use_work_v_rspace) THEN
1576 CALL auxbas_pw_pool%create_pw(v_rspace_work)
1577 CALL pw_copy(v_rspace, v_rspace_work)
1578 v_rspace_used => v_rspace_work
1579 ELSE
1580 v_rspace_used => v_rspace
1581 END IF
1582 ! CDFT constraint contribution
1583 IF (dft_control%qs_control%cdft) THEN
1584 DO igroup = 1, SIZE(cdft_control%group)
1585 SELECT CASE (cdft_control%group(igroup)%constraint_type)
1586 CASE (cdft_charge_constraint)
1587 csign = 1.0_dp
1588 CASE (cdft_magnetization_constraint)
1589 IF (ispin == 1) THEN
1590 csign = 1.0_dp
1591 ELSE
1592 csign = -1.0_dp
1593 END IF
1594 CASE (cdft_alpha_constraint)
1595 csign = 1.0_dp
1596 IF (ispin == 2) cycle
1597 CASE (cdft_beta_constraint)
1598 csign = 1.0_dp
1599 IF (ispin == 1) cycle
1600 CASE DEFAULT
1601 cpabort("Unknown constraint type.")
1602 END SELECT
1603 CALL pw_axpy(cdft_control%group(igroup)%weight, v_rspace_used, &
1604 csign*cdft_control%strength(igroup))
1605 END DO
1606 END IF
1607 ! extra contribution attributed to the dependency of the dielectric constant to the charge density
1608 IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
1609 dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1610 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace_used, dvol)
1611 END IF
1612 ! Add SCCS contribution
1613 IF (dft_control%do_sccs) THEN
1614 CALL pw_axpy(v_sccs_rspace, v_rspace_used)
1615 END IF
1616 ! DFT embedding
1617 IF (dft_control%apply_embed_pot) THEN
1618 CALL pw_axpy(v_rspace_embed(ispin), v_rspace_used, v_rspace_embed(ispin)%pw_grid%dvol)
1619 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1620 END IF
1621 IF (lrigpw) THEN
1622 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1623 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1624 DO ikind = 1, nkind
1625 lri_v_int(ikind)%v_int = 0.0_dp
1626 END DO
1627 CALL integrate_v_rspace_one_center(v_rspace_used, qs_env, &
1628 lri_v_int, calculate_forces, "LRI_AUX")
1629 DO ikind = 1, nkind
1630 CALL para_env%sum(lri_v_int(ikind)%v_int)
1631 END DO
1632 IF (lri_env%exact_1c_terms) THEN
1633 rho_ao => my_rho(ispin, :)
1634 ksmat => ks_matrix(ispin, :)
1635 CALL integrate_v_rspace_diagonal(v_rspace_used, ksmat(1)%matrix, &
1636 rho_ao(1)%matrix, qs_env, &
1637 calculate_forces, "ORB")
1638 END IF
1639 IF (lri_env%ppl_ri) THEN
1640 CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1641 END IF
1642 ELSE IF (rigpw) THEN
1643 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1644 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1645 DO ikind = 1, nkind
1646 lri_v_int(ikind)%v_int = 0.0_dp
1647 END DO
1648 CALL integrate_v_rspace_one_center(v_rspace_used, qs_env, &
1649 lri_v_int, calculate_forces, "RI_HXC")
1650 DO ikind = 1, nkind
1651 CALL para_env%sum(lri_v_int(ikind)%v_int)
1652 END DO
1653 ELSE
1654 rho_ao => my_rho(ispin, :)
1655 ksmat => ks_matrix(ispin, :)
1656 CALL integrate_v_rspace(v_rspace=v_rspace_used, &
1657 pmat_kp=rho_ao, &
1658 hmat_kp=ksmat, &
1659 qs_env=qs_env, &
1660 calculate_forces=calculate_forces, &
1661 gapw=gapw)
1662 END IF
1663 IF (use_work_v_rspace) CALL auxbas_pw_pool%give_back_pw(v_rspace_work)
1664 END DO
1665 END IF ! ASSOCIATED(v_rspace_new)
1666
1667 ! **** LRIGPW: KS matrix from integrated potential
1668 IF (lrigpw) THEN
1669 CALL get_qs_env(qs_env, ks_env=ks_env)
1670 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
1671 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
1672 DO ispin = 1, nspins
1673 ksmat => ks_matrix(ispin, :)
1674 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set, &
1675 cell_to_index=cell_to_index)
1676 END DO
1677 IF (calculate_forces) THEN
1678 CALL calculate_lri_forces(lri_env, lri_density, qs_env, rho_ao_kp, atomic_kind_set)
1679 END IF
1680 ELSE IF (rigpw) THEN
1681 CALL get_qs_env(qs_env, matrix_s=smat)
1682 DO ispin = 1, nspins
1683 CALL calculate_ri_ks_matrix(lri_env, lri_v_int, ks_matrix(ispin, 1)%matrix, &
1684 smat(1)%matrix, atomic_kind_set, ispin)
1685 END DO
1686 IF (calculate_forces) THEN
1687 rho_ao_nokp => rho_ao_kp(:, 1)
1688 CALL calculate_ri_forces(lri_env, lri_density, qs_env, rho_ao_nokp, atomic_kind_set)
1689 END IF
1690 END IF
1691
1692 IF (ASSOCIATED(v_tau_rspace)) THEN
1693 IF (lrigpw .OR. rigpw) THEN
1694 cpabort("LRIGPW/RIGPW not implemented for meta-GGAs")
1695 END IF
1696 DO ispin = 1, nspins
1697 CALL pw_scale(v_tau_rspace(ispin), v_tau_rspace(ispin)%pw_grid%dvol)
1698
1699 rho_ao => rho_ao_kp(ispin, :)
1700 ksmat => ks_matrix(ispin, :)
1701 CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), &
1702 pmat_kp=rho_ao, hmat_kp=ksmat, &
1703 qs_env=qs_env, &
1704 calculate_forces=calculate_forces, compute_tau=.true., &
1705 gapw=gapw)
1706 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1707 END DO
1708 DEALLOCATE (v_tau_rspace)
1709 END IF
1710
1711 ! Add contributions from ADMM if requested
1712 IF (dft_control%do_admm) THEN
1713 CALL get_qs_env(qs_env, admm_env=admm_env)
1714 CALL get_admm_env(admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit, rho_aux_fit=rho_aux_fit, &
1715 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft)
1716 CALL qs_rho_get(rho_aux_fit, rho_ao_kp=rho_ao_aux)
1717 IF (ASSOCIATED(v_rspace_new_aux_fit)) THEN
1718 DO ispin = 1, nspins
1719 ! Calculate the xc potential
1720 CALL pw_scale(v_rspace_new_aux_fit(ispin), v_rspace_new_aux_fit(ispin)%pw_grid%dvol)
1721
1722 ! set matrix_ks_aux_fit_dft = matrix_ks_aux_fit(k_HF)
1723 DO img = 1, dft_control%nimages
1724 CALL dbcsr_copy(matrix_ks_aux_fit_dft(ispin, img)%matrix, matrix_ks_aux_fit(ispin, img)%matrix, &
1725 name="DFT exch. part of matrix_ks_aux_fit")
1726 END DO
1727
1728 ! Add potential to ks_matrix aux_fit, skip integration if no DFT correction
1729
1730 IF (admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
1731
1732 !GPW by default. IF GAPW, then take relevant task list and basis
1733 CALL get_admm_env(admm_env, task_list_aux_fit=task_list)
1734 basis_type = "AUX_FIT"
1735 IF (admm_env%do_gapw) THEN
1736 task_list => admm_env%admm_gapw_env%task_list
1737 basis_type = "AUX_FIT_SOFT"
1738 END IF
1739 fadm = 1.0_dp
1740 ! Calculate bare scaling of force according to Merlot, 1. IF: ADMMP, 2. IF: ADMMS,
1741 IF (admm_env%do_admmp) THEN
1742 fadm = admm_env%gsi(ispin)**2
1743 ELSE IF (admm_env%do_admms) THEN
1744 fadm = (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)
1745 END IF
1746
1747 rho_ao => rho_ao_aux(ispin, :)
1748 ksmat => matrix_ks_aux_fit(ispin, :)
1749
1750 CALL integrate_v_rspace(v_rspace=v_rspace_new_aux_fit(ispin), &
1751 pmat_kp=rho_ao, &
1752 hmat_kp=ksmat, &
1753 qs_env=qs_env, &
1754 calculate_forces=calculate_forces, &
1755 force_adm=fadm, &
1756 gapw=.false., & !even if actual GAPW calculation, want to use AUX_FIT_SOFT
1757 basis_type=basis_type, &
1758 task_list_external=task_list)
1759 END IF
1760
1761 ! matrix_ks_aux_fit_dft(x_DFT)=matrix_ks_aux_fit_dft(old,k_HF)-matrix_ks_aux_fit(k_HF-x_DFT)
1762 DO img = 1, dft_control%nimages
1763 CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin, img)%matrix, &
1764 matrix_ks_aux_fit(ispin, img)%matrix, 1.0_dp, -1.0_dp)
1765 END DO
1766
1767 CALL auxbas_pw_pool%give_back_pw(v_rspace_new_aux_fit(ispin))
1768 END DO
1769 DEALLOCATE (v_rspace_new_aux_fit)
1770 END IF
1771 ! Clean up v_tau_rspace_aux_fit, which is actually not needed
1772 IF (ASSOCIATED(v_tau_rspace_aux_fit)) THEN
1773 DO ispin = 1, nspins
1774 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace_aux_fit(ispin))
1775 END DO
1776 DEALLOCATE (v_tau_rspace_aux_fit)
1777 END IF
1778 END IF
1779
1780 IF (dft_control%apply_embed_pot) DEALLOCATE (v_rspace_embed)
1781
1782 CALL timestop(handle)
1783
1784 END SUBROUTINE sum_up_and_integrate
1785
1786!**************************************************************************
1787!> \brief Calculate the ZMP potential and energy as in Zhao, Morrison Parr
1788!> PRA 50i, 2138 (1994)
1789!> V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange
1790!> multiplier, plus Fermi-Amaldi potential that should give the V_xc in the
1791!> limit \lambda --> \infty
1792!>
1793!> \param qs_env ...
1794!> \param v_rspace_new ...
1795!> \param rho ...
1796!> \param exc ...
1797!> \author D. Varsano [daniele.varsano@nano.cnr.it]
1798! **************************************************************************************************
1799 SUBROUTINE calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
1800
1801 TYPE(qs_environment_type), POINTER :: qs_env
1802 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new
1803 TYPE(qs_rho_type), POINTER :: rho
1804 REAL(kind=dp) :: exc
1805
1806 CHARACTER(*), PARAMETER :: routinen = 'calculate_zmp_potential'
1807
1808 INTEGER :: handle, my_val, nelectron, nspins
1809 INTEGER, DIMENSION(2) :: nelectron_spin
1810 LOGICAL :: do_zmp_read, fermi_amaldi
1811 REAL(kind=dp) :: lambda
1812 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_ext_r
1813 TYPE(dft_control_type), POINTER :: dft_control
1814 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ext_g, rho_g
1815 TYPE(pw_env_type), POINTER :: pw_env
1816 TYPE(pw_poisson_type), POINTER :: poisson_env
1817 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1818 TYPE(pw_r3d_rs_type) :: v_xc_rspace
1819 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1820 TYPE(qs_ks_env_type), POINTER :: ks_env
1821 TYPE(section_vals_type), POINTER :: ext_den_section, input
1822
1823!, v_h_gspace, &
1824
1825 CALL timeset(routinen, handle)
1826 NULLIFY (auxbas_pw_pool)
1827 NULLIFY (pw_env)
1828 NULLIFY (poisson_env)
1829 NULLIFY (v_rspace_new)
1830 NULLIFY (dft_control)
1831 NULLIFY (rho_r, rho_g, tot_rho_ext_r, rho_ext_g)
1832 CALL get_qs_env(qs_env=qs_env, &
1833 pw_env=pw_env, &
1834 ks_env=ks_env, &
1835 rho=rho, &
1836 input=input, &
1837 nelectron_spin=nelectron_spin, &
1838 dft_control=dft_control)
1839 CALL pw_env_get(pw_env=pw_env, &
1840 auxbas_pw_pool=auxbas_pw_pool, &
1841 poisson_env=poisson_env)
1842 CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
1843 nspins = 1
1844 ALLOCATE (v_rspace_new(nspins))
1845 CALL auxbas_pw_pool%create_pw(pw=v_rspace_new(1))
1846 CALL auxbas_pw_pool%create_pw(pw=v_xc_rspace)
1847
1848 CALL pw_zero(v_rspace_new(1))
1849 do_zmp_read = dft_control%apply_external_vxc
1850 IF (do_zmp_read) THEN
1851 CALL pw_copy(qs_env%external_vxc, v_rspace_new(1))
1852 exc = accurate_dot_product(v_rspace_new(1)%array, rho_r(1)%array)* &
1853 v_rspace_new(1)%pw_grid%dvol
1854 ELSE
1855 block
1856 REAL(kind=dp) :: factor
1857 TYPE(pw_c1d_gs_type) :: rho_eff_gspace, v_xc_gspace
1858 CALL auxbas_pw_pool%create_pw(pw=rho_eff_gspace)
1859 CALL auxbas_pw_pool%create_pw(pw=v_xc_gspace)
1860 CALL pw_zero(rho_eff_gspace)
1861 CALL pw_zero(v_xc_gspace)
1862 CALL pw_zero(v_xc_rspace)
1863 factor = pw_integrate_function(rho_g(1))
1864 CALL qs_rho_get(qs_env%rho_external, &
1865 rho_g=rho_ext_g, &
1866 tot_rho_r=tot_rho_ext_r)
1867 factor = tot_rho_ext_r(1)/factor
1868
1869 CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1870 CALL pw_axpy(rho_ext_g(1), rho_eff_gspace, alpha=-1.0_dp)
1871 ext_den_section => section_vals_get_subs_vals(input, "DFT%EXTERNAL_DENSITY")
1872 CALL section_vals_val_get(ext_den_section, "LAMBDA", r_val=lambda)
1873 CALL section_vals_val_get(ext_den_section, "ZMP_CONSTRAINT", i_val=my_val)
1874 CALL section_vals_val_get(ext_den_section, "FERMI_AMALDI", l_val=fermi_amaldi)
1875
1876 CALL pw_scale(rho_eff_gspace, a=lambda)
1877 nelectron = nelectron_spin(1)
1878 factor = -1.0_dp/nelectron
1879 CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1880
1881 CALL pw_poisson_solve(poisson_env, rho_eff_gspace, vhartree=v_xc_gspace)
1882 CALL pw_transfer(v_xc_gspace, v_rspace_new(1))
1883 CALL pw_copy(v_rspace_new(1), v_xc_rspace)
1884
1885 exc = 0.0_dp
1886 exc = pw_integral_ab(v_rspace_new(1), rho_r(1))
1887
1888!Note that this is not the xc energy but \int(\rho*v_xc)
1889!Vxc---> v_rspace_new
1890!Exc---> energy%exc
1891 CALL auxbas_pw_pool%give_back_pw(rho_eff_gspace)
1892 CALL auxbas_pw_pool%give_back_pw(v_xc_gspace)
1893 END block
1894 END IF
1895
1896 CALL auxbas_pw_pool%give_back_pw(v_xc_rspace)
1897
1898 CALL timestop(handle)
1899
1900 END SUBROUTINE calculate_zmp_potential
1901
1902! **************************************************************************************************
1903!> \brief ...
1904!> \param qs_env ...
1905!> \param rho ...
1906!> \param v_rspace_embed ...
1907!> \param dft_control ...
1908!> \param embed_corr ...
1909!> \param just_energy ...
1910! **************************************************************************************************
1911 SUBROUTINE get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, &
1912 just_energy)
1913 TYPE(qs_environment_type), POINTER :: qs_env
1914 TYPE(qs_rho_type), POINTER :: rho
1915 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1916 TYPE(dft_control_type), POINTER :: dft_control
1917 REAL(kind=dp) :: embed_corr
1918 LOGICAL :: just_energy
1919
1920 CHARACTER(*), PARAMETER :: routinen = 'get_embed_potential_energy'
1921
1922 INTEGER :: handle, ispin
1923 REAL(kind=dp) :: embed_corr_local
1924 TYPE(pw_env_type), POINTER :: pw_env
1925 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1926 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1927
1928 CALL timeset(routinen, handle)
1929
1930 NULLIFY (auxbas_pw_pool)
1931 NULLIFY (pw_env)
1932 NULLIFY (rho_r)
1933 CALL get_qs_env(qs_env=qs_env, &
1934 pw_env=pw_env, &
1935 rho=rho)
1936 CALL pw_env_get(pw_env=pw_env, &
1937 auxbas_pw_pool=auxbas_pw_pool)
1938 CALL qs_rho_get(rho, rho_r=rho_r)
1939 ALLOCATE (v_rspace_embed(dft_control%nspins))
1940
1941 embed_corr = 0.0_dp
1942
1943 DO ispin = 1, dft_control%nspins
1944 CALL auxbas_pw_pool%create_pw(pw=v_rspace_embed(ispin))
1945 CALL pw_zero(v_rspace_embed(ispin))
1946
1947 CALL pw_copy(qs_env%embed_pot, v_rspace_embed(ispin))
1948 embed_corr_local = 0.0_dp
1949
1950 ! Spin embedding potential in open-shell case
1951 IF (dft_control%nspins == 2) THEN
1952 IF (ispin == 1) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), 1.0_dp)
1953 IF (ispin == 2) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), -1.0_dp)
1954 END IF
1955 ! Integrate the density*potential
1956 embed_corr_local = pw_integral_ab(v_rspace_embed(ispin), rho_r(ispin))
1957
1958 embed_corr = embed_corr + embed_corr_local
1959
1960 END DO
1961
1962 ! If only energy requiested we delete the potential
1963 IF (just_energy) THEN
1964 DO ispin = 1, dft_control%nspins
1965 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1966 END DO
1967 DEALLOCATE (v_rspace_embed)
1968 END IF
1969
1970 CALL timestop(handle)
1971
1972 END SUBROUTINE get_embed_potential_energy
1973
1974END MODULE qs_ks_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
kahan_sum::accurate_dot_product
Definition kahan_sum.F:52
kahan_sum::accurate_sum
Definition kahan_sum.F:41
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_integral_ab
Definition pw_methods.F:222
pw_methods::pw_integrate_function
Definition pw_methods.F:116
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:599
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1188
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
cp_dbcsr_contrib::dbcsr_scale_by_vector
subroutine, public dbcsr_scale_by_vector(matrix, alpha, side)
Scales the rows/columns of given matrix.
Definition cp_dbcsr_contrib.F:486
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:548
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:693
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_ddapc
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc.F:15
cp_ddapc::cp_ddapc_apply_cd
subroutine, public cp_ddapc_apply_cd(qs_env, rho_tot_gspace, energy, v_hartree_gspace, calculate_forces, itype_of_density)
Routine to couple/decouple periodic images with the Bloechl scheme.
Definition cp_ddapc.F:226
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1073
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data, external_para_env)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2492
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data, nspins)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition hfx_derivatives.F:117
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:595
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:590
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:800
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:800
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:595
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:800
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:590
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:285
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:901
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:590
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:590
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:800
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:590
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::v_int_ppl_update
subroutine, public v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
...
Definition lri_environment_methods.F:1189
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_forces
Calculates forces for LRIGPW method lri : local resolution of the identity.
Definition lri_forces.F:16
lri_forces::calculate_lri_forces
subroutine, public calculate_lri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the lri forces
Definition lri_forces.F:81
lri_forces::calculate_ri_forces
subroutine, public calculate_ri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the ri forces
Definition lri_forces.F:673
lri_ks_methods
routines that build the Kohn-Sham matrix for the LRIGPW and xc parts
Definition lri_ks_methods.F:15
lri_ks_methods::calculate_lri_ks_matrix
subroutine, public calculate_lri_ks_matrix(lri_env, lri_v_int, h_matrix, atomic_kind_set, cell_to_index)
update of LRIGPW KS matrix
Definition lri_ks_methods.F:65
lri_ks_methods::calculate_ri_ks_matrix
subroutine, public calculate_ri_ks_matrix(lri_env, lri_v_int, h_matrix, s_matrix, atomic_kind_set, ispin)
update of RIGPW KS matrix
Definition lri_ks_methods.F:285
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:67
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1720
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_force_types
Definition qs_force_types.F:13
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:979
qs_ks_qmmm_methods
Definition qs_ks_qmmm_methods.F:11
qs_ks_qmmm_methods::qmmm_modify_hartree_pot
subroutine, public qmmm_modify_hartree_pot(v_hartree, v_qmmm, scale)
Modify the hartree potential in order to include the QM/MM correction.
Definition qs_ks_qmmm_methods.F:205
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_ks_utils
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_utils.F:22
qs_ks_utils::print_densities
subroutine, public print_densities(qs_env, rho)
...
Definition qs_ks_utils.F:889
qs_ks_utils::get_embed_potential_energy
subroutine, public get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, just_energy)
...
Definition qs_ks_utils.F:1913
qs_ks_utils::compute_matrix_vxc_kp
subroutine, public compute_matrix_vxc_kp(qs_env, v_rspace, matrix_vxc_kp)
Build the XC potential matrix for k-point/image-resolved KS matrices.
Definition qs_ks_utils.F:1264
qs_ks_utils::low_spin_roks
subroutine, public low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, calculate_forces, auxbas_pw_pool)
do ROKS calculations yielding low spin states
Definition qs_ks_utils.F:150
qs_ks_utils::sum_up_and_integrate
subroutine, public sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, cdft_control, calculate_forces)
Sum up all potentials defined on the grid and integrate.
Definition qs_ks_utils.F:1343
qs_ks_utils::print_detailed_energy
subroutine, public print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
Print detailed energies.
Definition qs_ks_utils.F:1037
qs_ks_utils::calculate_zmp_potential
subroutine, public calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda def...
Definition qs_ks_utils.F:1800
qs_ks_utils::calc_v_sic_rspace
subroutine, public calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on the spin density
Definition qs_ks_utils.F:769
qs_ks_utils::sic_explicit_orbitals
subroutine, public sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on explicit orbitals
Definition qs_ks_utils.F:473
qs_ks_utils::compute_matrix_vxc
subroutine, public compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functi...
Definition qs_ks_utils.F:1212
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
task_list_types
types for task lists
Definition task_list_types.F:14
virial_types
Definition virial_types.F:13
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_exc_calc
real(kind=dp) function, public xc_exc_calc(rho_r, rho_g, tau, xc_section, weights, pw_pool)
calculates just the exchange and correlation energy (no vxc)
Definition xc.F:791
xc::xc_vxc_pw_create
subroutine, public xc_vxc_pw_create(vxc_rho, vxc_tau, exc, rho_r, rho_g, tau, xc_section, weights, pw_pool, compute_virial, virial_xc, exc_r)
Exchange and Correlation functional calculations.
Definition xc.F:474
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:514
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:332
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:185
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26